1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one

C15H24BrN3O — CID 79547136

IUPAC1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCCc1nn(CC)c(CN2CCCC2CC(C)=O)c1Br
InChIInChI=1S/C15H24BrN3O/c1-4-13-15(16)14(19(5-2)17-13)10-18-8-6-7-12(18)9-11(3)20/h12H,4-10H2,1-3H3
InChIKeyDSJSQCNXBSTSRC-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.17
Rot. Bonds6

About 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 79547136) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID79547136
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCCc1nn(CC)c(CN2CCCC2CC(C)=O)c1Br
InChIInChI=1S/C15H24BrN3O/c1-4-13-15(16)14(19(5-2)17-13)10-18-8-6-7-12(18)9-11(3)20/h12H,4-10H2,1-3H3
InChIKeyDSJSQCNXBSTSRC-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 104691386
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681461
(3R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301850
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate
CID 104775065
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propylpiperidine
CID 83062124
(2R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-methylpiperazine
CID 82761869
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
2-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80671369
1-[1-[(3-ethylimidazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79537003
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
CID 79560603
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-N-cyclopropylpropanamide
CID 79394945

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one (CID 79547136) is 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one is CCc1nn(CC)c(CN2CCCC2CC(C)=O)c1Br.
What is the InChIKey of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is DSJSQCNXBSTSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-4-13-15(16)14(19(5-2)17-13)10-18-8-6-7-12(18)9-11(3)20/h12H,4-10H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 342.28 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79547136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).